(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol

C24H34N2O2 — CID 30687450

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol
SMILESCC[C@H](C)c1ccccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34N2O2/c1-3-20(2)23-11-7-8-12-24(23)28-19-22(27)18-26-15-13-25(14-16-26)17-21-9-5-4-6-10-21/h4-12,20,22,27H,3,13-19H2,1-2H3/t20-,22-/m0/s1
InChIKeyNNLCUWXSTGBFRV-UNMCSNQZSA-N
MW382.55 g/mol
LogP3.76
Rot. Bonds9

About (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol

(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol (PubChem CID 30687450) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol
PubChem CID30687450
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol
SMILESCC[C@H](C)c1ccccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34N2O2/c1-3-20(2)23-11-7-8-12-24(23)28-19-22(27)18-26-15-13-25(14-16-26)17-21-9-5-4-6-10-21/h4-12,20,22,27H,3,13-19H2,1-2H3/t20-,22-/m0/s1
InChIKeyNNLCUWXSTGBFRV-UNMCSNQZSA-N
XLogP3.76
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2R)-butan-2-yl]phenoxy]propan-2-ol
CID 30687421
1-(2-butan-2-ylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807023
1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
CID 171155114
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4093852
1-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 73355762
1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
CID 2966841
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4880725
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol (CID 30687450) is (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol is CC[C@H](C)c1ccccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol?
The InChIKey is NNLCUWXSTGBFRV-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-3-20(2)23-11-7-8-12-24(23)28-19-22(27)18-26-15-13-25(14-16-26)17-21-9-5-4-6-10-21/h4-12,20,22,27H,3,13-19H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol?
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol has a molecular weight of 382.55 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 30687450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).